Information card for entry 7119786

Structure parameters

• Common name: 9H-purine
• Chemical name: Purine
• Formula: C5 H4 N4
• Calculated formula: C5 H4 N4
• SMILES: n1cncc2[nH]cnc12
• Title of publication: Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine.
• Authors of publication: Ruggiero, Michael T.; Zeitler, J. Axel; Erba, Alessandro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3781 - 3784
• a: 15.534 ± 0.005 Å
• b: 9.382 ± 0.003 Å
• c: 3.6126 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 526.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No